2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

C24H29FN6O4S — CID 146662489

IUPAC2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C(CC(=O)O)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C24H29FN6O4S/c1-24(2,3)35-23(34)31-14(6-4-7-15(31)11-19(32)33)10-18-30-20-21(28-13-29-22(20)36-18)27-12-17-16(25)8-5-9-26-17/h5,8-9,13-15H,4,6-7,10-12H2,1-3H3,(H,32,33)(H,27,28,29)
InChIKeyUIRMTTWHWFKKOB-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.41
Rot. Bonds7

About 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid

2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (PubChem CID 146662489) has the molecular formula C24H29FN6O4S and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
PubChem CID146662489
Molecular FormulaC24H29FN6O4S
Molecular Weight516.60 g/mol
Exact Mass516.20
IUPAC Name2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1C(CC(=O)O)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1
InChIInChI=1S/C24H29FN6O4S/c1-24(2,3)35-23(34)31-14(6-4-7-15(31)11-19(32)33)10-18-30-20-21(28-13-29-22(20)36-18)27-12-17-16(25)8-5-9-26-17/h5,8-9,13-15H,4,6-7,10-12H2,1-3H3,(H,32,33)(H,27,28,29)
InChIKeyUIRMTTWHWFKKOB-UHFFFAOYSA-N
XLogP4.41
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The IUPAC name of 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid (CID 146662489) is 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1C(CC(=O)O)CCCC1Cc1nc2c(NCc3ncccc3F)ncnc2s1.
What is the InChIKey of 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
The InChIKey is UIRMTTWHWFKKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O4S/c1-24(2,3)35-23(34)31-14(6-4-7-15(31)11-19(32)33)10-18-30-20-21(28-13-29-22(20)36-18)27-12-17-16(25)8-5-9-26-17/h5,8-9,13-15H,4,6-7,10-12H2,1-3H3,(H,32,33)(H,27,28,29).
What are the key properties of 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid?
2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid has a molecular weight of 516.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 146662489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).